GENERAL INFO

Title: NH2_C2_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251214
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1546.63138600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 -3.3525 2.8774 5.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5235 -130.2133 -106.2308 5.5741 4.5778 -7.9777

JOB |

Energies

Energy Value Units
SCF Done: -1546.63138600 Eh
Zero-point correction 0.245776 Eh
Thermal correction to Energy 0.265179 Eh
Thermal correction to Enthalpy 0.266123 Eh
Thermal correction to Gibbs Free Energy 0.193789 Eh
Sum of electronic and zero-point Energies -1546.385610 Eh
Sum of electronic and thermal Energies -1546.366207 Eh
Sum of electronic and thermal Enthalpies -1546.365263 Eh
Sum of electronic and thermal Free Energies -1546.437597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 -3.3525 2.8774 5.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5236 -130.2133 -106.2308 5.5741 4.5778 -7.9777

Report data Creative Commons License
This HTML file Creative Commons License